1-[(2-methoxypyrimidin-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid

• ChemBase编号: 545835
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: C1(n2nc(cc2)C(C)C)(C(=O)O)CCN(Cc2cnc(nc2)OC)CC1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)(C(=O)O)n1ccc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-13(2)15-4-7-23(21-15)18(16(24)25)5-8-22(9-6-18)12-14-10-19-17(26-3)20-11-14/h4,7,10-11,13H,5-6,8-9,12H2,1-3H3,(H,24,25)
• InChIKey: RIWCDMXRRIKXNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxypyrimidin-5-yl)methyl]-4-[3-(propan-2-yl)-1H-pyrazol-1-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(3-isopropylpyrazol-1-yl)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(3-isopropyl-1H-pyrazol-1-yl)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0991595
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8975871
• LogD (pH = 7.4): -1.024402
• Log P: -0.8994492
• 摩尔折射率: 108.0159 cm^3
• 极化性: 37.146996 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.95
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 6